[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate

C17H34N4O3 — CID 10831185

IUPAC[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C17H34N4O3/c1-15(2)17(23)24-14-16(22)13-21-11-4-7-19-9-8-18-5-3-6-20-10-12-21/h16,18-20,22H,1,3-14H2,2H3
InChIKeyBHBBFHVUVUFCJR-UHFFFAOYSA-N
MW342.48 g/mol
LogP-0.67
Rot. Bonds5

About [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate

[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate (PubChem CID 10831185) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate
PubChem CID10831185
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Name[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C17H34N4O3/c1-15(2)17(23)24-14-16(22)13-21-11-4-7-19-9-8-18-5-3-6-20-10-12-21/h16,18-20,22H,1,3-14H2,2H3
InChIKeyBHBBFHVUVUFCJR-UHFFFAOYSA-N
XLogP-0.67
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2E)-penta-2,4-dien-2-yl]oxy-3-piperazin-1-ylpropan-2-ol
CID 145119463
(2S)-1-(1,4-diazepan-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 95067014
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
[3-(4-ethyl-2,3-dioxopiperazin-1-yl)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139972981
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067068
(2R)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067069
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
1-[bis(2-methylpropyl)amino]-3-(1,4-diazepan-1-yl)propan-2-ol
CID 54773489
(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
CID 95067055
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate (CID 10831185) is [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CN1CCCNCCNCCCNCC1.
What is the InChIKey of [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate?
The InChIKey is BHBBFHVUVUFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-15(2)17(23)24-14-16(22)13-21-11-4-7-19-9-8-18-5-3-6-20-10-12-21/h16,18-20,22H,1,3-14H2,2H3.
What are the key properties of [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate has a molecular weight of 342.48 g/mol, XLogP of -0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 10831185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).